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Xiaoliang Wan

Publications and source records attributed to Xiaoliang Wan.

At least 19 recordsLinked to original sources
arXiv2026

Bridging Ab Initio Symmetries and Global Nuclear Masses with Interpretable Neural Networks

Ab initio theory establishes Wigner's SU(4) and Elliott's SU(3) as dominant symmetries of the nuclear force in light and intermediate-mass nuclei. Previous work shows the relevance of the former symmetry for nuclear binding, whether the latter organizes binding remains elusive. We probe whether both these symmetries organize nuclear masses, aiming at physical insights through interpretable models and predictive capability. From the SU(3) and SU(4) Casimirs we build 3 neural-network models. Two are conventional, a feature-informed NN (FINN) and a Gaussian variant (GINN) with predictive spread, while Wigner-informed network (WINN) is a new design constraining the mass formula to be linear in the operators, learning their (N,Z)-dependent couplings, so that the model is intrinsically explainable. All are trained on AME2016 subtracted by the liquid drop model at 4 data fractions and validated on nuclei new to AME2020, with extrapolation benchmarked against HFB-26 and r-process. The Casimir features carry binding information far beyond the bulk, and SHAP analysis suggests the quadratic SU(4) Casimir as the leading contributor to the residual binding. The WINN yields the best performance, reaching a 0.412 MeV validation error and competitive with state-of-the-art models, and importantly, when trained on the sparsest dataset it outperforms the other NNs trained on the densest. Off the known chart its masses track HFB-26 as closely as WS3 and reproduce the solar abundance peaks of a neutron-star-merger simulation. The WINN's coupling fields reveal an enhanced even-SU(4) contribution toward the neutron dripline, hinting at restoration of Wigner's symmetry. The SU(4) and SU(3) structures reach beyond individual nuclei to organize binding, and embedding symmetry-preserving operators directly in a domain-informed interpretable architecture yields a physically transparent model less hungry for data.

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arXiv2026

A transition-density-based operator learning method for Fokker-Planck equations with various initial conditions

Solving Fokker-Planck equations (FPEs) for multiple initial conditions typically requires repeated computations, leading to substantial computational costs. In this work, we propose a transition-density-based operator learning method to efficiently approximate the solution operator of FPEs with various initial conditions. The core idea is to learn the transition probability density function (PDF) of the underlying stochastic differential equation (SDE), from which the solution associated with a new initial distribution can be obtained through the Chapman-Kolmogorov equation without retraining the model. A major challenge in learning the transition PDF lies in the singular behavior induced by the Dirac initial condition. To address it, we introduce a conditional normalizing flow whose base distribution is given by the explicit transition PDF of a linearized SDE. This base distribution captures the short-time behavior of the target transition PDF and allows the normalizing flow to learn a near-identity transformation at small times. We further incorporate a time-weighted loss function to stabilize training near the initial time and develop an importance-sampling strategy for evaluating solutions associated with general initial conditions. A variety of numerical experiments are presented to illustrate the effectiveness and robustness of the proposed method.

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arXiv2026

Deep Adaptive Dimension Reduction for Bayesian Inference in Inverse Problems

Solving high-dimensional PDE-governed inverse problems is often challenging due to complex non-Gaussian posterior distributions, expensive forward model evaluations, and misspecified prior information. To address these issues, we propose a deep adaptive dimension-reduction Bayesian inference framework based on the Variational Flow (VF) model. Since standard normalizing flows are restricted by bijective mappings and cannot directly reduce dimensions, VF overcomes this limitation by integrating VAE-based nonlinear dimension reduction with dual normalizing flows for the latent prior and encoder. This design provides a strictly higher evidence lower bound than VAE and allows more flexible approximation of complex posterior distributions. We further introduce an iterative prior updating strategy that gradually moves the prior mean toward high-probability posterior regions, avoiding manual prior tuning. These components form a closed adaptive loop together with an adaptively fine-tuned Fourier Neural Operator (FNO) surrogate: VF generates posterior-concentrated samples to refine the surrogate, while the updated surrogate further improves posterior inference. Numerical experiments on a 100-dimensional Rosenbrock problem and three standard PDE-governed inverse problems show that our method delivers competitive or superior accuracy compared with MCMC, UKI, and SVGD baselines across all tested configurations, with the most pronounced advantages emerging in challenging scenarios such as high-noise observations and high-dimensional parameter spaces.

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arXiv2026

FLUID: Flow-based Unified Inference for Dynamics

Bayesian filtering and smoothing for high-dimensional nonlinear dynamical systems are fundamental yet challenging problems in many areas of science and engineering. In this work, we propose FLUID, a flow-based unified amortized inference framework for filtering and smoothing dynamics. The core idea is to encode each observation history into a fixed-dimensional summary statistic and use this shared representation to learn both a forward flow for the filtering distribution and a backward flow for the backward transition kernel. Specifically, a recurrent encoder maps each observation history to a fixed-dimensional summary statistic whose dimension does not depend on the length of the time series. Conditioned on this shared summary statistic, the forward flow approximates the filtering distribution, while the backward flow approximates the backward transition kernel. The smoothing distribution over an entire trajectory is then recovered by combining the terminal filtering distribution with the learned backward flow through the standard backward recursion. By learning the underlying temporal evolution structure, FLUID also supports extrapolation beyond the training horizon. Moreover, by coupling the two flows through shared summary statistics, FLUID induces an implicit regularization across latent state trajectories and improves trajectory-level smoothing. In addition, we develop a flow-based particle filtering variant that provides an alternative filtering procedure and enables ESS-based diagnostics when explicit model factors are available. Numerical experiments demonstrate that FLUID provides accurate approximations of both filtering distributions and smoothing paths.

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arXiv2026

Mutual Information Collapse Explains Disentanglement Failure in $\beta$-VAEs

The $\beta$-VAE is a foundational framework for unsupervised disentanglement, using $\beta$ to regulate the trade-off between latent factorization and reconstruction fidelity. Empirically, however, disentanglement performance exhibits a pervasive non-monotonic trend: benchmarks such as MIG and SAP typically peak at intermediate $\beta$ and collapse as regularization increases. We demonstrate that this collapse is a fundamental information-theoretic failure, where strong Kullback-Leibler pressure promotes marginal independence at the expense of the latent channel's semantic informativeness. By formalizing this mechanism in a linear-Gaussian setting, we prove that for $\beta > 1$, stationarity-induced dynamics trigger a spectral contraction of the encoder gain, driving latent-factor mutual information to zero. To resolve this, we introduce the $\lambda\beta$-VAE, which decouples regularization pressure from informational collapse via an auxiliary $L_2$ reconstruction penalty $\lambda$. Extensive experiments on dSprites, Shapes3D, and MPI3D-real confirm that $\lambda > 0$ stabilizes disentanglement and restores latent informativeness over a significantly broader range of $\beta$, providing a principled theoretical justification for dual-parameter regularization in variational inference backbones.

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arXiv2026

Moving sample method for solving time-dependent partial differential equations

Solving time-dependent partial differential equations (PDEs) that exhibit sharp gradients or local singularities is computationally demanding, as traditional physics-informed neural networks (PINNs) often suffer from inefficient point allocation that wastes resources on regions already well-resolved. This paper presents an adaptive sampling framework for PINNs aimed at efficiently solving time-dependent partial differential equations with pronounced local singularities. The method employs a residual-driven strategy, where the spatial-temporal distribution of training points is iteratively updated according to the error field from the previous iteration. This targeted allocation enables the network to concentrate computational effort on regions with significant residuals, achieving higher accuracy with fewer sampling points compared to uniform sampling. Numerical experiments on representative PDE benchmarks demonstrate that the proposed approach improves solution quality.

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arXiv2025

Overcoming Spectral Bias via Cross-Attention

Spectral bias implies an imbalance in training dynamics, whereby high-frequency components may converge substantially more slowly than low-frequency ones. To alleviate this issue, we propose a cross-attention-based architecture that adaptively reweights a scaled multiscale random Fourier feature bank with learnable scaling factors. The learnable scaling adjusts the amplitudes of the multiscale random Fourier features, while the cross-attention residual structure provides an input-dependent mechanism to emphasize the most informative scales. As a result, the proposed design accelerates high-frequency convergence relative to comparable baselines built on the same multiscale bank. Moreover, the attention module supports incremental spectral enrichment: dominant Fourier modes extracted from intermediate approximations via discrete Fourier analysis can be appended to the feature bank and used in subsequent training, without modifying the backbone architecture. We further extend this framework to PDE learning by introducing a linear combination of two sub-networks: one specialized in capturing high-frequency components of the PDE solution and the other in capturing low-frequency components, with a learnable (or optimally chosen) mixing factor to balance the two contributions and improve training efficiency in oscillatory regimes. Numerical experiments on high-frequency and discontinuous regression problems, image reconstruction tasks, as well as representative PDE examples, demonstrate the effectiveness and robustness of the proposed method.

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arXiv2025

LVM-GP: Uncertainty-Aware PDE Solver via coupling latent variable model and Gaussian process

We propose a novel probabilistic framework, termed LVM-GP, for uncertainty quantification in solving forward and inverse partial differential equations (PDEs) with noisy data. The core idea is to construct a stochastic mapping from the input to a high-dimensional latent representation, enabling uncertainty-aware prediction of the solution. Specifically, the architecture consists of a confidence-aware encoder and a probabilistic decoder. The encoder implements a high-dimensional latent variable model based on a Gaussian process (LVM-GP), where the latent representation is constructed by interpolating between a learnable deterministic feature and a Gaussian process prior, with the interpolation strength adaptively controlled by a confidence function learned from data. The decoder defines a conditional Gaussian distribution over the solution field, where the mean is predicted by a neural operator applied to the latent representation, allowing the model to learn flexible function-to-function mapping. Moreover, physical laws are enforced as soft constraints in the loss function to ensure consistency with the underlying PDE structure. Compared to existing approaches such as Bayesian physics-informed neural networks (B-PINNs) and deep ensembles, the proposed framework can efficiently capture functional dependencies via merging a latent Gaussian process and neural operator, resulting in competitive predictive accuracy and robust uncertainty quantification. Numerical experiments demonstrate the effectiveness and reliability of the method.

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arXiv2025

Integral regularization PINNs for evolution equations

Evolution equations, including both ordinary differential equations (ODEs) and partial differential equations (PDEs), play a pivotal role in modeling dynamic systems. However, achieving accurate long-time integration for these equations remains a significant challenge. While physics-informed neural networks (PINNs) provide a mesh-free framework for solving PDEs, they often suffer from temporal error accumulation, which limits their effectiveness in capturing long-time behaviors. To alleviate this issue, we propose integral regularization PINNs (IR-PINNs), a novel approach that enhances temporal accuracy by incorporating an integral-based residual term into the loss function. This method divides the entire time interval into smaller sub-intervals and enforces constraints over these sub-intervals, thereby improving the resolution and correlation of temporal dynamics. Furthermore, IR-PINNs leverage adaptive sampling to dynamically refine the distribution of collocation points based on the evolving solution, ensuring higher accuracy in regions with sharp gradients or rapid variations. Numerical experiments on benchmark problems demonstrate that IR-PINNs outperform original PINNs and other state-of-the-art methods in capturing long-time behaviors, offering a robust and accurate solution for evolution equations.

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arXiv2025

Estimating Committor Functions via Deep Adaptive Sampling on Rare Transition Paths

The committor functions are central to investigating rare but important events in molecular simulations. It is known that computing the committor function suffers from the curse of dimensionality. Recently, using neural networks to estimate the committor function has gained attention due to its potential for high-dimensional problems. Training neural networks to approximate the committor function needs to sample transition data from straightforward simulations of rare events, which is very inefficient. The scarcity of transition data makes it challenging to approximate the committor function. To address this problem, we propose an efficient framework to generate data points in the transition state region that helps train neural networks to approximate the committor function. We design a Deep Adaptive Sampling method for TRansition paths (DASTR), where deep generative models are employed to generate samples to capture the information of transitions effectively. In particular, we treat a non-negative function in the integrand of the loss functional as an unnormalized probability density function and approximate it with the deep generative model. The new samples from the deep generative model are located in the transition state region and fewer samples are located in the other region. This distribution provides effective samples for approximating the committor function and significantly improves the accuracy. We demonstrate the effectiveness of the proposed method through both simulations and realistic examples.

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arXiv2024

A hybrid FEM-PINN method for time-dependent partial differential equations

In this work, we present a hybrid numerical method for solving evolution partial differential equations (PDEs) by merging the time finite element method with deep neural networks. In contrast to the conventional deep learning-based formulation where the neural network is defined on a spatiotemporal domain, our methodology utilizes finite element basis functions in the time direction where the space-dependent coefficients are defined as the output of a neural network. We then apply the Galerkin or collocation projection in the time direction to obtain a system of PDEs for the space-dependent coefficients which is approximated in the framework of PINN. The advantages of such a hybrid formulation are twofold: statistical errors are avoided for the integral in the time direction, and the neural network's output can be regarded as a set of reduced spatial basis functions. To further alleviate the difficulties from high dimensionality and low regularity, we have developed an adaptive sampling strategy that refines the training set. More specifically, we use an explicit density model to approximate the distribution induced by the PDE residual and then augment the training set with new time-dependent random samples given by the learned density model. The effectiveness and efficiency of our proposed method have been demonstrated through a series of numerical experiments.

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arXiv2024

Adaptive deep density approximation for stochastic dynamical systems

In this paper we consider adaptive deep neural network approximation for stochastic dynamical systems. Based on the Liouville equation associated with the stochastic dynamical systems, a new temporal KRnet (tKRnet) is proposed to approximate the probability density functions (PDFs) of the state variables. The tKRnet gives an explicit density model for the solution of the Liouville equation, which alleviates the curse of dimensionality issue that limits the application of traditional grid based numerical methods. To efficiently train the tKRnet, an adaptive procedure is developed to generate collocation points for the corresponding residual loss function, where samples are generated iteratively using the approximate density function at each iteration. A temporal decomposition technique is also employed to improve the long-time integration. Theoretical analysis of our proposed method is provided, and numerical examples are presented to demonstrate its performance.

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arXiv2024

Adversarial Adaptive Sampling: Unify PINN and Optimal Transport for the Approximation of PDEs

Solving partial differential equations (PDEs) is a central task in scientific computing. Recently, neural network approximation of PDEs has received increasing attention due to its flexible meshless discretization and its potential for high-dimensional problems. One fundamental numerical difficulty is that random samples in the training set introduce statistical errors into the discretization of loss functional which may become the dominant error in the final approximation, and therefore overshadow the modeling capability of the neural network. In this work, we propose a new minmax formulation to optimize simultaneously the approximate solution, given by a neural network model, and the random samples in the training set, provided by a deep generative model. The key idea is to use a deep generative model to adjust random samples in the training set such that the residual induced by the approximate PDE solution can maintain a smooth profile when it is being minimized. Such an idea is achieved by implicitly embedding the Wasserstein distance between the residual-induced distribution and the uniform distribution into the loss, which is then minimized together with the residual. A nearly uniform residual profile means that its variance is small for any normalized weight function such that the Monte Carlo approximation error of the loss functional is reduced significantly for a certain sample size. The adversarial adaptive sampling (AAS) approach proposed in this work is the first attempt to formulate two essential components, minimizing the residual and seeking the optimal training set, into one minmax objective functional for the neural network approximation of PDEs.

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arXiv2024

Deep adaptive sampling for surrogate modeling without labeled data

Surrogate modeling is of great practical significance for parametric differential equation systems. In contrast to classical numerical methods, using physics-informed deep learning methods to construct simulators for such systems is a promising direction due to its potential to handle high dimensionality, which requires minimizing a loss over a training set of random samples. However, the random samples introduce statistical errors, which may become the dominant errors for the approximation of low-regularity and high-dimensional problems. In this work, we present a deep adaptive sampling method for surrogate modeling ($\text{DAS}^2$), where we generalize the deep adaptive sampling (DAS) method [62] [Tang, Wan and Yang, 2023] to build surrogate models for low-regularity parametric differential equations. In the parametric setting, the residual loss function can be regarded as an unnormalized probability density function (PDF) of the spatial and parametric variables. This PDF is approximated by a deep generative model, from which new samples are generated and added to the training set. Since the new samples match the residual-induced distribution, the refined training set can further reduce the statistical error in the current approximate solution. We demonstrate the effectiveness of $\text{DAS}^2$ with a series of numerical experiments, including the parametric lid-driven 2D cavity flow problem with a continuous range of Reynolds numbers from 100 to 1000.

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arXiv2023

Adaptive importance sampling for Deep Ritz

We introduce an adaptive sampling method for the Deep Ritz method aimed at solving partial differential equations (PDEs). Two deep neural networks are used. One network is employed to approximate the solution of PDEs, while the other one is a deep generative model used to generate new collocation points to refine the training set. The adaptive sampling procedure consists of two main steps. The first step is solving the PDEs using the Deep Ritz method by minimizing an associated variational loss discretized by the collocation points in the training set. The second step involves generating a new training set, which is then used in subsequent computations to further improve the accuracy of the current approximate solution. We treat the integrand in the variational loss as an unnormalized probability density function (PDF) and approximate it using a deep generative model called bounded KRnet. The new samples and their associated PDF values are obtained from the bounded KRnet. With these new samples and their associated PDF values, the variational loss can be approximated more accurately by importance sampling. Compared to the original Deep Ritz method, the proposed adaptive method improves accuracy, especially for problems characterized by low regularity and high dimensionality. We demonstrate the effectiveness of our new method through a series of numerical experiments.

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arXiv2023

Bounded KRnet and its applications to density estimation and approximation

In this paper, we develop an invertible mapping, called B-KRnet, on a bounded domain and apply it to density estimation/approximation for data or the solutions of PDEs such as the Fokker-Planck equation and the Keller-Segel equation. Similar to KRnet, B-KRnet consists of a series of coupling layers with progressively fewer active transformation dimensions, inspired by the triangular structure of the Knothe-Rosenblatt (KR) rearrangement. The main difference between B-KRnet and KRnet is that B-KRnet is defined on a hypercube while KRnet is defined on the whole space, in other words, a new mechanism is introduced in B-KRnet to maintain the exact invertibility. Using B-KRnet as a transport map, we obtain an explicit probability density function (PDF) model that corresponds to the pushforward of a base (uniform) distribution on the hypercube. It can be directly applied to density estimation when only data are available. By coupling KRnet and B-KRnet, we define a deep generative model on a high-dimensional domain where some dimensions are bounded and other dimensions are unbounded. A typical case is the solution of the stationary kinetic Fokker-Planck equation, which is a PDF of position and momentum. Based on B-KRnet, we develop an adaptive learning approach to approximate partial differential equations whose solutions are PDFs or can be treated as PDFs. A variety of numerical experiments is presented to demonstrate the effectiveness of B-KRnet.

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arXiv2023

Dimension-reduced KRnet maps for high-dimensional Bayesian inverse problems

We present a dimension-reduced KRnet map approach (DR-KRnet) for high-dimensional Bayesian inverse problems, which is based on an explicit construction of a map that pushes forward the prior measure to the posterior measure in the latent space. Our approach consists of two main components: data-driven VAE prior and density approximation of the posterior of the latent variable. In reality, it may not be trivial to initialize a prior distribution that is consistent with available prior data; in other words, the complex prior information is often beyond simple hand-crafted priors. We employ variational autoencoder (VAE) to approximate the underlying distribution of the prior dataset, which is achieved through a latent variable and a decoder. Using the decoder provided by the VAE prior, we reformulate the problem in a low-dimensional latent space. In particular, we seek an invertible transport map given by KRnet to approximate the posterior distribution of the latent variable. Moreover, an efficient physics-constrained surrogate model without any labeled data is constructed to reduce the computational cost of solving both forward and adjoint problems involved in likelihood computation. With numerical experiments, we demonstrate the accuracy and efficiency of DR-KRnet for high-dimensional Bayesian inverse problems.

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arXiv2022

Adaptive deep density approximation for fractional Fokker-Planck equations

In this work, we propose adaptive deep learning approaches based on normalizing flows for solving fractional Fokker-Planck equations (FPEs). The solution of a FPE is a probability density function (PDF). Traditional mesh-based methods are ineffective because of the unbounded computation domain, a large number of dimensions and the nonlocal fractional operator. To this end, we represent the solution with an explicit PDF model induced by a flow-based deep generative model, simplified KRnet, which constructs a transport map from a simple distribution to the target distribution. We consider two methods to approximate the fractional Laplacian. One method is the Monte Carlo approximation. The other method is to construct an auxiliary model with Gaussian radial basis functions (GRBFs) to approximate the solution such that we may take advantage of the fact that the fractional Laplacian of a Gaussian is known analytically. Based on these two different ways for the approximation of the fractional Laplacian, we propose two models, MCNF and GRBFNF, to approximate stationary FPEs and MCTNF to approximate time-dependent FPEs. To further improve the accuracy, we refine the training set and the approximate solution alternately. A variety of numerical examples is presented to demonstrate the effectiveness of our adaptive deep density approaches.

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